Valence band modulation and the p-type conducting mechanism of LiMCh2 (M = Al, Ga, In and Ch = S, Se, Te) semiconductors driven by low-electronegativity anions

Due to the strong electronegativity of oxygen ions, O 2p orbital derived valence bands lead to low hole mobility and poor hole doping, which makes it extremely difficult to obtain high-conductivity p-type transparent materials. Herein, we propose a design principle called electronegative effect modi...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2025-04, Vol.27 (15), p.7584-7593
Main Authors: Zhong, Mi, Zheng-Tang, Liu, Qi-Jun, Liu
Format: Article
Language:English
Subjects:
Anions
Damping
Defects
Density functional theory
Electronegativity
Gallium
Hole mobility
Optical properties
Orbitals
Oxygen ions
Selenium
Semiconductors
Tellurium
Valence band
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